Crystallography Open Database

Information card for entry 7251440

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Coordinates	7251440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O9
Calculated formula	C16 H14 N2 O9
Title of publication	Conformational preferences of diimide-based dicarboxylate species and their coordination polymers
Authors of publication	Cao, Winnie; Glascott, Bianca K.; Izgorodina, Ekaterina I.; Turner, David R.
Journal of publication	CrystEngComm
Year of publication	2026
Journal volume	28
Journal issue	3
Pages of publication	736 - 747
a	20.7529 ± 0.0005 Å
b	5.6389 ± 0.0001 Å
c	16.0661 ± 0.0003 Å
α	90°
β	118.704 ± 0.002°
γ	90°
Cell volume	1649.07 ± 0.07 Å³
Cell temperature	122.99 ± 0.11 K
Ambient diffraction temperature	122.99 ± 0.11 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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